PUBCHEM-ZINC05964796

MMsINC code: MMs03465171

• Type: Ionized
• Formula: C₈H₁₆NO+
• SMILES: O=C(CC)C1[NH2+]CCCC1
• InChI: InChI=1/C8H15NO/c1-2-8(10)7-5-3-4-6-9-7/h7,9H,2-6H2,1H3/p+1/t7-/m1/s1

Potential Energy
Epot(MMFF94)=9.9662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.222 g/mol
• logS: -0.62772
• SlogP: 0.0814
• Reactive groups: 1

Topological Properties

• Globularity: 0.0954074
• Sterimol/B1: 2.78247
• Sterimol/B2: 3.00134
• Sterimol/B3: 3.37142
• Sterimol/B4: 3.86466
• Sterimol/L: 11.5539

Surface and Volume Properties

• Accessible surface: 352.189
• Positive charged surface: 285.252
• Negative charged surface: 66.9363
• Volume: 159.625
• Hydrophobic surface: 264.124
• Hydrophilic surface: 88.065

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1